GENERAL INFO

Title: 000279025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N5O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -966.599365167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2041 0.4069 0.0158 0.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4920 -102.4291 -126.2526 -8.9711 -2.1157 1.5399

JOB |

Energies

Energy Value Units
SCF Done: -966.599361805 Eh
Zero-point correction 0.296657 Eh
Thermal correction to Energy 0.317644 Eh
Thermal correction to Enthalpy 0.318589 Eh
Thermal correction to Gibbs Free Energy 0.246009 Eh
Sum of electronic and zero-point Energies -966.302705 Eh
Sum of electronic and thermal Energies -966.281717 Eh
Sum of electronic and thermal Enthalpies -966.280773 Eh
Sum of electronic and thermal Free Energies -966.353353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2383 0.3881 0.0127 0.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8293 -103.9090 -126.4556 8.7481 -0.0699 -0.0412

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